REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1sfl_1_A DATA FIRST_RESID 3 DATA SEQUENCE HVEVVATITP QLXXXETLIQ KINHRIDAID VLELRIDQFE NVTVDQVAEM DATA SEQUENCE ITKLKXXXDS FKLLVTYRTK LQGGYGQFTN DSYLNLISDL ANINGIDMID DATA SEQUENCE IEWQADIDIE KHQRIITHLQ QYNKEVIISH HNFESTPPLD ELQFIFFKMQ DATA SEQUENCE KFNPEYVKLA VMPHNKNDVL NLLQAMSTFS DTMDCKVVGI SMSKLGLISR DATA SEQUENCE TAQGVFGGAL TYGCIGEPQA PGQIDVTDLK AQVTLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.352 175.328 0.040 0.000 0.993 3 H CA 0.000 56.066 56.048 0.029 0.000 1.023 3 H CB 0.000 29.777 29.762 0.025 0.000 1.292 4 V N 2.038 122.171 119.914 0.365 0.000 2.488 4 V HA 0.203 4.323 4.120 -0.000 0.000 0.277 4 V C 0.563 176.734 176.094 0.129 0.000 1.046 4 V CA -0.276 62.144 62.300 0.199 0.000 0.986 4 V CB 0.845 32.770 31.823 0.169 0.000 0.989 4 V HN 0.459 nan 8.190 nan 0.000 0.475 5 E N 2.984 123.226 120.200 0.069 0.000 2.200 5 E HA 0.373 4.723 4.350 -0.000 0.000 0.283 5 E C -0.922 175.645 176.600 -0.055 0.000 1.015 5 E CA -0.558 55.848 56.400 0.010 0.000 0.819 5 E CB 2.076 31.780 29.700 0.006 0.000 1.081 5 E HN 0.506 nan 8.360 nan 0.000 0.397 6 V N 4.358 124.236 119.914 -0.060 0.000 2.488 6 V HA 0.071 4.191 4.120 -0.000 0.000 0.277 6 V C 0.161 176.155 176.094 -0.167 0.000 1.046 6 V CA -0.366 61.878 62.300 -0.094 0.000 0.986 6 V CB 1.176 32.964 31.823 -0.058 0.000 0.989 6 V HN 0.394 nan 8.190 nan 0.000 0.475 7 V N 4.582 124.335 119.914 -0.268 0.000 2.472 7 V HA 0.714 4.834 4.120 -0.000 0.000 0.290 7 V C 0.436 176.399 176.094 -0.218 0.000 1.037 7 V CA -0.494 61.590 62.300 -0.361 0.000 0.908 7 V CB 1.627 32.947 31.823 -0.838 0.000 0.985 7 V HN 0.957 nan 8.190 nan 0.000 0.454 8 A N 3.303 126.010 122.820 -0.189 0.000 2.273 8 A HA 0.703 5.023 4.320 -0.000 0.000 0.315 8 A C 0.112 177.640 177.584 -0.093 0.000 1.256 8 A CA -0.423 51.535 52.037 -0.131 0.000 0.851 8 A CB 0.587 19.478 19.000 -0.182 0.000 1.172 8 A HN 0.746 nan 8.150 nan 0.000 0.508 9 T N 3.826 118.369 114.554 -0.018 0.000 2.767 9 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 9 T C 0.200 174.890 174.700 -0.016 0.000 0.963 9 T CA 0.017 62.123 62.100 0.010 0.000 1.019 9 T CB 0.276 69.190 68.868 0.078 0.000 0.923 9 T HN 0.663 nan 8.240 nan 0.000 0.468 10 I N -0.495 120.057 120.570 -0.029 0.000 2.785 10 I HA 0.787 4.957 4.170 -0.000 0.000 0.302 10 I C -0.616 175.479 176.117 -0.037 0.000 1.069 10 I CA -0.830 60.455 61.300 -0.025 0.000 1.045 10 I CB 2.674 40.659 38.000 -0.024 0.000 1.236 10 I HN 0.361 nan 8.210 nan 0.000 0.429 11 T N 4.490 119.029 114.554 -0.025 0.000 3.428 11 T HA 0.352 4.702 4.350 -0.000 0.000 0.301 11 T C -2.148 172.566 174.700 0.022 0.000 1.323 11 T CA -0.582 61.481 62.100 -0.061 0.000 1.647 11 T CB 0.460 69.300 68.868 -0.046 0.000 0.871 11 T HN 0.605 nan 8.240 nan 0.000 0.627 12 P HA 0.307 nan 4.420 nan 0.000 0.317 12 P C -0.706 176.887 177.300 0.489 0.000 1.316 12 P CA -0.160 63.080 63.100 0.233 0.000 0.744 12 P CB 0.745 32.583 31.700 0.230 0.000 1.521 13 Q N -0.437 119.581 119.800 0.363 0.000 3.737 13 Q HA 0.284 4.624 4.340 -0.000 0.000 0.182 13 Q C -0.583 175.278 176.000 -0.232 0.000 0.855 13 Q CA -0.465 55.378 55.803 0.067 0.000 0.781 13 Q CB 0.408 29.194 28.738 0.081 0.000 1.464 13 Q HN 0.319 nan 8.270 nan 0.000 0.462 19 T N 0.966 115.537 114.554 0.028 0.000 2.881 19 T HA 0.007 4.356 4.350 -0.000 0.000 0.270 19 T C 1.604 176.324 174.700 0.034 0.000 1.068 19 T CA 1.202 63.318 62.100 0.028 0.000 1.131 19 T CB -0.091 68.792 68.868 0.024 0.000 0.871 19 T HN 0.245 nan 8.240 nan 0.000 0.479 20 L N 0.337 121.582 121.223 0.036 0.000 2.095 20 L HA 0.014 4.354 4.340 -0.000 0.000 0.204 20 L C 2.173 179.067 176.870 0.040 0.000 1.080 20 L CA 0.831 55.693 54.840 0.036 0.000 0.759 20 L CB -0.227 41.855 42.059 0.037 0.000 0.914 20 L HN 0.235 nan 8.230 nan 0.000 0.439 21 I N -0.076 120.521 120.570 0.045 0.000 2.315 21 I HA -0.356 3.814 4.170 -0.000 0.000 0.251 21 I C 2.386 178.537 176.117 0.058 0.000 1.125 21 I CA 1.558 62.891 61.300 0.055 0.000 1.392 21 I CB -0.975 37.057 38.000 0.053 0.000 1.065 21 I HN 0.498 nan 8.210 nan 0.000 0.424 22 Q N 0.560 120.390 119.800 0.051 0.000 2.096 22 Q HA -0.116 4.224 4.340 -0.000 0.000 0.197 22 Q C 2.189 178.239 176.000 0.083 0.000 0.964 22 Q CA 0.965 56.800 55.803 0.054 0.000 0.838 22 Q CB 0.200 28.959 28.738 0.034 0.000 0.906 22 Q HN 0.396 nan 8.270 nan 0.000 0.444 23 K N 0.183 120.631 120.400 0.080 0.000 2.211 23 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 23 K C 1.985 178.630 176.600 0.076 0.000 1.050 23 K CA 1.153 57.503 56.287 0.105 0.000 0.945 23 K CB -0.093 32.448 32.500 0.068 0.000 0.732 23 K HN 0.304 nan 8.250 nan 0.000 0.451 24 I N -1.411 119.187 120.570 0.046 0.000 2.333 24 I HA -0.102 4.068 4.170 -0.000 0.000 0.246 24 I C 1.753 177.900 176.117 0.050 0.000 1.106 24 I CA 1.458 62.762 61.300 0.006 0.000 1.411 24 I CB -0.641 37.343 38.000 -0.026 0.000 1.082 24 I HN -0.093 nan 8.210 nan 0.000 0.420 25 N N 0.304 119.061 118.700 0.094 0.000 2.309 25 N HA -0.267 4.473 4.740 -0.000 0.000 0.182 25 N C 2.054 177.651 175.510 0.145 0.000 1.018 25 N CA 1.367 54.487 53.050 0.117 0.000 0.876 25 N CB -0.474 38.073 38.487 0.100 0.000 0.972 25 N HN 0.686 nan 8.380 nan 0.000 0.434 26 H N -0.399 118.684 119.070 0.022 0.000 2.357 26 H HA 0.062 4.618 4.556 -0.000 0.000 0.301 26 H C 0.798 176.133 175.328 0.012 0.000 1.082 26 H CA 0.873 56.930 56.048 0.015 0.000 1.342 26 H CB 0.256 30.024 29.762 0.010 0.000 1.389 26 H HN 0.166 nan 8.280 nan 0.000 0.511 27 R N 0.434 120.924 120.500 -0.016 0.000 2.466 27 R HA 0.114 4.454 4.340 -0.000 0.000 0.279 27 R C 1.843 178.126 176.300 -0.028 0.000 0.976 27 R CA -0.095 55.943 56.100 -0.103 0.000 1.081 27 R CB 0.180 30.389 30.300 -0.151 0.000 1.215 27 R HN 0.395 nan 8.270 nan 0.000 0.546 28 I N 1.310 121.902 120.570 0.037 0.000 2.399 28 I HA -0.318 3.852 4.170 -0.000 0.000 0.254 28 I C 0.852 177.012 176.117 0.072 0.000 1.146 28 I CA 1.585 62.935 61.300 0.082 0.000 1.412 28 I CB 0.171 38.252 38.000 0.135 0.000 1.076 28 I HN 0.221 nan 8.210 nan 0.000 0.432 29 D N 0.726 121.150 120.400 0.040 0.000 2.317 29 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 29 D C 1.822 178.124 176.300 0.004 0.000 0.966 29 D CA 1.077 55.093 54.000 0.027 0.000 0.876 29 D CB 0.282 41.094 40.800 0.020 0.000 0.927 29 D HN 0.484 nan 8.370 nan 0.000 0.519 30 A N 0.171 122.981 122.820 -0.016 0.000 2.308 30 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 30 A C 0.947 178.506 177.584 -0.043 0.000 1.216 30 A CA -0.180 51.837 52.037 -0.034 0.000 0.864 30 A CB 0.172 19.141 19.000 -0.051 0.000 0.902 30 A HN 0.059 nan 8.150 nan 0.000 0.499 31 I N 0.635 121.184 120.570 -0.036 0.000 2.312 31 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 31 I C -0.188 175.939 176.117 0.016 0.000 1.008 31 I CA -0.431 60.827 61.300 -0.071 0.000 1.226 31 I CB 1.485 39.370 38.000 -0.191 0.000 1.371 31 I HN 0.105 nan 8.210 nan 0.000 0.468 32 D N 4.730 125.127 120.400 -0.005 0.000 2.380 32 D HA 0.147 4.787 4.640 -0.000 0.000 0.212 32 D C 0.182 176.526 176.300 0.073 0.000 1.021 32 D CA 0.958 54.989 54.000 0.051 0.000 0.884 32 D CB 1.227 42.034 40.800 0.012 0.000 1.001 32 D HN 0.177 nan 8.370 nan 0.000 0.506 33 V N 1.559 121.453 119.914 -0.033 0.000 2.808 33 V HA 0.272 4.392 4.120 -0.000 0.000 0.308 33 V C -1.196 174.787 176.094 -0.185 0.000 1.099 33 V CA -0.927 61.342 62.300 -0.052 0.000 0.920 33 V CB 3.046 34.790 31.823 -0.131 0.000 1.014 33 V HN -0.091 nan 8.190 nan 0.000 0.425 34 L N 3.931 125.046 121.223 -0.180 0.000 2.301 34 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 34 L C 0.085 176.885 176.870 -0.116 0.000 1.022 34 L CA 0.085 54.745 54.840 -0.300 0.000 0.854 34 L CB 1.131 42.836 42.059 -0.590 0.000 1.226 34 L HN 0.814 nan 8.230 nan 0.000 0.429 35 E N 5.185 125.323 120.200 -0.103 0.000 2.217 35 E HA 0.132 4.482 4.350 -0.000 0.000 0.279 35 E C -1.115 175.474 176.600 -0.020 0.000 1.068 35 E CA -0.399 55.984 56.400 -0.029 0.000 0.882 35 E CB 0.767 30.484 29.700 0.029 0.000 1.039 35 E HN 0.591 nan 8.360 nan 0.000 0.418 36 L N 6.715 127.937 121.223 -0.002 0.000 2.272 36 L HA 0.341 4.681 4.340 -0.000 0.000 0.284 36 L C -0.630 176.219 176.870 -0.035 0.000 1.045 36 L CA -0.419 54.416 54.840 -0.008 0.000 0.842 36 L CB 0.544 42.620 42.059 0.029 0.000 1.224 36 L HN 0.608 nan 8.230 nan 0.000 0.430 37 R N 5.527 125.977 120.500 -0.084 0.000 2.438 37 R HA 0.245 4.585 4.340 -0.000 0.000 0.287 37 R C 0.858 176.992 176.300 -0.276 0.000 1.077 37 R CA -0.091 55.920 56.100 -0.149 0.000 1.034 37 R CB 1.347 31.551 30.300 -0.161 0.000 0.993 37 R HN 0.829 nan 8.270 nan 0.000 0.459 38 I N -1.122 119.277 120.570 -0.286 0.000 4.403 38 I HA 0.085 4.255 4.170 -0.000 0.000 0.331 38 I C 0.998 176.836 176.117 -0.465 0.000 1.327 38 I CA -0.116 60.928 61.300 -0.427 0.000 1.175 38 I CB 0.166 38.130 38.000 -0.061 0.000 1.165 38 I HN 0.400 nan 8.210 nan 0.000 0.413 39 D N 2.123 122.185 120.400 -0.563 0.000 2.384 39 D HA -0.248 4.392 4.640 -0.000 0.000 0.222 39 D C 1.526 177.609 176.300 -0.361 0.000 0.976 39 D CA 0.730 54.239 54.000 -0.818 0.000 0.915 39 D CB -0.163 39.983 40.800 -1.089 0.000 0.896 39 D HN 0.648 nan 8.370 nan 0.000 0.523 40 Q N 0.503 120.106 119.800 -0.328 0.000 2.365 40 Q HA 0.052 4.392 4.340 -0.000 0.000 0.203 40 Q C -0.242 175.793 176.000 0.059 0.000 0.929 40 Q CA -0.141 55.584 55.803 -0.130 0.000 0.948 40 Q CB -0.570 28.089 28.738 -0.132 0.000 1.043 40 Q HN 0.340 nan 8.270 nan 0.000 0.505 41 F N 3.109 123.047 119.950 -0.020 0.000 2.458 41 F HA 0.274 4.801 4.527 -0.000 0.000 0.336 41 F C 0.516 176.350 175.800 0.057 0.000 1.114 41 F CA -1.475 56.536 58.000 0.018 0.000 0.987 41 F CB 1.334 40.361 39.000 0.045 0.000 1.130 41 F HN -0.013 nan 8.300 nan 0.000 0.458 42 E N 4.161 124.518 120.200 0.263 0.000 2.290 42 E HA 0.032 4.382 4.350 -0.000 0.000 0.277 42 E C -0.475 176.285 176.600 0.266 0.000 1.035 42 E CA -0.359 56.175 56.400 0.224 0.000 0.873 42 E CB 0.405 30.188 29.700 0.138 0.000 1.029 42 E HN 0.670 nan 8.360 nan 0.000 0.419 43 N N 0.639 119.580 118.700 0.401 0.000 2.648 43 N HA -0.160 4.580 4.740 -0.000 0.000 0.265 43 N C -0.057 175.682 175.510 0.382 0.000 1.100 43 N CA 0.944 54.235 53.050 0.402 0.000 0.715 43 N CB -1.760 36.841 38.487 0.190 0.000 0.881 43 N HN 0.606 nan 8.380 nan 0.000 0.548 44 V N -0.885 119.339 119.914 0.516 0.000 2.555 44 V HA 0.655 4.775 4.120 -0.000 0.000 0.286 44 V C 1.082 177.364 176.094 0.313 0.000 1.044 44 V CA -0.078 62.443 62.300 0.368 0.000 1.026 44 V CB 1.441 33.458 31.823 0.323 0.000 0.981 44 V HN 0.444 nan 8.190 nan 0.000 0.480 45 T N 1.264 115.941 114.554 0.205 0.000 2.888 45 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 45 T C 0.823 175.593 174.700 0.117 0.000 1.017 45 T CA -0.325 61.858 62.100 0.138 0.000 1.022 45 T CB 1.586 70.509 68.868 0.091 0.000 1.013 45 T HN 0.499 nan 8.240 nan 0.000 0.465 46 V N 1.817 121.781 119.914 0.083 0.000 2.688 46 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 46 V C 1.894 178.028 176.094 0.065 0.000 1.084 46 V CA 2.014 64.354 62.300 0.066 0.000 1.103 46 V CB -1.106 30.739 31.823 0.036 0.000 0.688 46 V HN 0.884 nan 8.190 nan 0.000 0.480 47 D N -0.349 120.087 120.400 0.061 0.000 2.103 47 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 47 D C 2.310 178.647 176.300 0.061 0.000 0.978 47 D CA 0.987 55.019 54.000 0.053 0.000 0.829 47 D CB -0.216 40.609 40.800 0.042 0.000 0.981 47 D HN 0.466 nan 8.370 nan 0.000 0.464 48 Q N 0.348 120.192 119.800 0.073 0.000 2.124 48 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 48 Q C 2.293 178.358 176.000 0.107 0.000 0.977 48 Q CA 0.803 56.651 55.803 0.075 0.000 0.850 48 Q CB -0.053 28.732 28.738 0.079 0.000 0.901 48 Q HN 0.187 nan 8.270 nan 0.000 0.429 49 V N 1.162 121.153 119.914 0.129 0.000 2.287 49 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 49 V C 2.312 178.468 176.094 0.103 0.000 1.053 49 V CA 1.957 64.339 62.300 0.137 0.000 1.027 49 V CB -1.004 30.890 31.823 0.120 0.000 0.646 49 V HN 0.421 nan 8.190 nan 0.000 0.447 50 A N -0.653 122.215 122.820 0.081 0.000 1.933 50 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 50 A C 2.190 179.812 177.584 0.063 0.000 1.175 50 A CA 1.631 53.708 52.037 0.066 0.000 0.628 50 A CB -0.409 18.624 19.000 0.054 0.000 0.814 50 A HN 0.544 nan 8.150 nan 0.000 0.444 51 E N -0.125 120.112 120.200 0.061 0.000 2.058 51 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 51 E C 2.129 178.765 176.600 0.060 0.000 0.997 51 E CA 1.542 57.972 56.400 0.051 0.000 0.801 51 E CB -0.469 29.254 29.700 0.039 0.000 0.746 51 E HN 0.745 nan 8.360 nan 0.000 0.450 52 M N 0.104 119.753 119.600 0.082 0.000 2.099 52 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 52 M C 2.549 178.907 176.300 0.096 0.000 1.067 52 M CA 1.254 56.613 55.300 0.099 0.000 1.124 52 M CB -0.453 32.238 32.600 0.152 0.000 1.353 52 M HN 0.031 nan 8.290 nan 0.000 0.410 53 I N 0.635 121.262 120.570 0.096 0.000 2.194 53 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 53 I C 2.689 178.852 176.117 0.078 0.000 1.093 53 I CA 2.017 63.373 61.300 0.093 0.000 1.355 53 I CB -0.784 37.266 38.000 0.084 0.000 1.046 53 I HN 0.480 nan 8.210 nan 0.000 0.413 54 T N -1.515 113.076 114.554 0.062 0.000 2.915 54 T HA -0.158 4.191 4.350 -0.000 0.000 0.269 54 T C 1.692 176.421 174.700 0.049 0.000 1.071 54 T CA 0.935 63.064 62.100 0.048 0.000 1.132 54 T CB -0.311 68.581 68.868 0.039 0.000 0.878 54 T HN 0.348 nan 8.240 nan 0.000 0.479 55 K N 0.537 120.971 120.400 0.057 0.000 2.366 55 K HA 0.255 4.575 4.320 -0.000 0.000 0.198 55 K C 1.898 178.540 176.600 0.070 0.000 1.044 55 K CA 0.483 56.803 56.287 0.055 0.000 0.973 55 K CB -0.099 32.433 32.500 0.053 0.000 0.767 55 K HN 0.396 nan 8.250 nan 0.000 0.475 56 L N 0.324 121.601 121.223 0.089 0.000 2.276 56 L HA 0.087 4.427 4.340 -0.000 0.000 0.194 56 L C 1.401 178.345 176.870 0.124 0.000 1.099 56 L CA 0.069 54.984 54.840 0.125 0.000 0.800 56 L CB -0.311 41.844 42.059 0.161 0.000 0.994 56 L HN 0.011 nan 8.230 nan 0.000 0.475 62 S N -0.070 115.399 115.700 -0.385 0.000 2.701 62 S HA 0.405 4.875 4.470 -0.000 0.000 0.242 62 S C -0.307 174.279 174.600 -0.025 0.000 1.025 62 S CA -0.534 57.583 58.200 -0.138 0.000 1.016 62 S CB 0.043 63.242 63.200 -0.003 0.000 0.977 62 S HN 0.506 nan 8.310 nan 0.000 0.546 63 F N -0.275 119.675 119.950 -0.000 0.000 2.654 63 F HA 0.655 5.182 4.527 -0.000 0.000 0.308 63 F C -0.772 175.027 175.800 -0.001 0.000 1.108 63 F CA -1.523 56.474 58.000 -0.006 0.000 0.957 63 F CB 0.935 39.927 39.000 -0.014 0.000 1.309 63 F HN -0.412 nan 8.300 nan 0.000 0.446 64 K N 1.252 121.812 120.400 0.267 0.000 2.138 64 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 64 K C -1.359 175.408 176.600 0.280 0.000 1.015 64 K CA -0.789 55.606 56.287 0.180 0.000 0.917 64 K CB 1.183 33.750 32.500 0.112 0.000 1.021 64 K HN 0.639 nan 8.250 nan 0.000 0.485 65 L N 3.254 124.586 121.223 0.181 0.000 2.316 65 L HA 0.322 4.662 4.340 -0.000 0.000 0.280 65 L C -1.546 175.382 176.870 0.096 0.000 1.006 65 L CA -0.692 54.252 54.840 0.174 0.000 0.836 65 L CB 1.067 43.224 42.059 0.165 0.000 1.221 65 L HN 0.424 nan 8.230 nan 0.000 0.418 66 L N 6.309 127.569 121.223 0.063 0.000 2.295 66 L HA 0.660 5.000 4.340 -0.000 0.000 0.285 66 L C -1.052 175.847 176.870 0.048 0.000 1.035 66 L CA -0.124 54.740 54.840 0.040 0.000 0.806 66 L CB 1.689 43.749 42.059 0.001 0.000 1.214 66 L HN 0.375 nan 8.230 nan 0.000 0.426 67 V N 4.496 124.444 119.914 0.056 0.000 2.384 67 V HA 0.559 4.679 4.120 -0.000 0.000 0.287 67 V C -0.084 176.051 176.094 0.068 0.000 1.020 67 V CA -0.323 62.012 62.300 0.057 0.000 0.850 67 V CB 1.604 33.464 31.823 0.062 0.000 0.987 67 V HN 0.900 nan 8.190 nan 0.000 0.436 68 T N 4.917 119.505 114.554 0.056 0.000 2.812 68 T HA 0.421 4.771 4.350 -0.000 0.000 0.282 68 T C -1.198 173.534 174.700 0.052 0.000 0.990 68 T CA -0.291 61.850 62.100 0.068 0.000 0.960 68 T CB 0.950 69.845 68.868 0.045 0.000 0.948 68 T HN 0.523 nan 8.240 nan 0.000 0.438 69 Y N 3.441 123.752 120.300 0.018 0.000 2.478 69 Y HA 0.601 5.151 4.550 -0.000 0.000 0.329 69 Y C -0.078 175.825 175.900 0.005 0.000 0.967 69 Y CA -1.206 56.895 58.100 0.002 0.000 1.255 69 Y CB 0.491 39.001 38.460 0.083 0.000 1.103 69 Y HN 0.422 nan 8.280 nan 0.000 0.497 70 R N 3.787 124.053 120.500 -0.389 0.000 2.196 70 R HA 0.267 4.607 4.340 -0.000 0.000 0.340 70 R C -0.247 175.755 176.300 -0.497 0.000 1.043 70 R CA -0.264 55.618 56.100 -0.365 0.000 0.883 70 R CB 0.183 30.243 30.300 -0.400 0.000 1.078 70 R HN 0.725 nan 8.270 nan 0.000 0.462 71 T N 0.985 115.323 114.554 -0.361 0.000 2.918 71 T HA 0.089 4.439 4.350 -0.000 0.000 0.302 71 T C 1.230 175.748 174.700 -0.303 0.000 1.045 71 T CA -0.598 61.316 62.100 -0.310 0.000 1.114 71 T CB 1.116 69.788 68.868 -0.327 0.000 0.965 71 T HN 0.582 nan 8.240 nan 0.000 0.540 72 K N 1.232 121.493 120.400 -0.231 0.000 2.077 72 K HA -0.186 4.133 4.320 -0.000 0.000 0.213 72 K C 1.929 178.390 176.600 -0.233 0.000 1.051 72 K CA 1.969 58.126 56.287 -0.217 0.000 0.929 72 K CB -1.090 31.345 32.500 -0.109 0.000 0.715 72 K HN 0.631 nan 8.250 nan 0.000 0.451 73 L N 1.228 122.344 121.223 -0.178 0.000 1.978 73 L HA -0.231 4.109 4.340 -0.000 0.000 0.218 73 L C 1.291 178.055 176.870 -0.176 0.000 1.075 73 L CA 1.990 56.740 54.840 -0.150 0.000 0.767 73 L CB -0.549 41.438 42.059 -0.121 0.000 0.890 73 L HN 0.384 nan 8.230 nan 0.000 0.434 74 Q N -0.588 119.092 119.800 -0.201 0.000 2.412 74 Q HA 0.253 4.593 4.340 -0.000 0.000 0.298 74 Q C 0.981 176.795 176.000 -0.310 0.000 0.938 74 Q CA 0.453 56.163 55.803 -0.154 0.000 0.968 74 Q CB -0.195 28.484 28.738 -0.099 0.000 1.187 74 Q HN 0.765 nan 8.270 nan 0.000 0.421 75 G N -0.433 107.989 108.800 -0.629 0.000 2.176 75 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 75 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 75 G C 0.465 174.838 174.900 -0.878 0.000 0.979 75 G CA -0.176 44.202 45.100 -1.204 0.000 0.641 75 G HN 0.599 nan 8.290 nan 0.000 0.530 76 G N -1.364 107.035 108.800 -0.668 0.000 2.630 76 G HA2 0.539 4.499 3.960 -0.000 0.000 0.223 76 G HA3 0.539 4.499 3.960 -0.000 0.000 0.223 76 G C 0.399 174.836 174.900 -0.772 0.000 1.434 76 G CA 0.257 44.912 45.100 -0.741 0.000 1.057 76 G HN 0.235 nan 8.290 nan 0.000 0.570 77 Y N -0.391 119.708 120.300 -0.335 0.000 2.423 77 Y HA 0.311 4.861 4.550 -0.000 0.000 0.257 77 Y C 2.028 177.773 175.900 -0.259 0.000 1.087 77 Y CA -0.708 57.238 58.100 -0.258 0.000 1.258 77 Y CB -0.183 38.146 38.460 -0.220 0.000 1.237 77 Y HN 0.497 nan 8.280 nan 0.000 0.517 78 G N 1.891 110.503 108.800 -0.314 0.000 2.138 78 G HA2 0.025 3.985 3.960 -0.000 0.000 0.263 78 G HA3 0.025 3.985 3.960 -0.000 0.000 0.263 78 G C 0.092 174.998 174.900 0.010 0.000 1.103 78 G CA -0.106 44.791 45.100 -0.338 0.000 1.014 78 G HN 0.391 nan 8.290 nan 0.000 0.418 79 Q N 2.278 122.174 119.800 0.160 0.000 2.923 79 Q HA 0.321 4.661 4.340 -0.000 0.000 0.363 79 Q C -0.400 175.906 176.000 0.510 0.000 1.159 79 Q CA -0.110 55.840 55.803 0.245 0.000 1.073 79 Q CB 0.536 29.387 28.738 0.188 0.000 1.364 79 Q HN 0.639 nan 8.270 nan 0.000 0.466 80 F N -0.398 119.655 119.950 0.171 0.000 2.507 80 F HA 0.376 4.903 4.527 -0.000 0.000 0.327 80 F C 1.020 176.866 175.800 0.078 0.000 1.068 80 F CA -1.290 56.782 58.000 0.119 0.000 0.965 80 F CB 1.817 40.873 39.000 0.094 0.000 1.192 80 F HN 0.022 nan 8.300 nan 0.000 0.476 81 T N 0.834 115.493 114.554 0.175 0.000 2.795 81 T HA -0.091 4.259 4.350 -0.000 0.000 0.314 81 T C 0.994 175.795 174.700 0.168 0.000 1.069 81 T CA -0.159 62.003 62.100 0.104 0.000 1.071 81 T CB 0.518 69.401 68.868 0.024 0.000 0.988 81 T HN 0.616 nan 8.240 nan 0.000 0.543 82 N N 0.791 119.569 118.700 0.131 0.000 2.244 82 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 82 N C 1.287 176.914 175.510 0.196 0.000 1.016 82 N CA 1.424 54.585 53.050 0.186 0.000 0.866 82 N CB -0.026 38.533 38.487 0.120 0.000 0.980 82 N HN 0.497 nan 8.380 nan 0.000 0.430 83 D N -0.654 119.808 120.400 0.104 0.000 2.103 83 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 83 D C 1.930 178.245 176.300 0.025 0.000 0.978 83 D CA 1.586 55.617 54.000 0.051 0.000 0.829 83 D CB -0.410 40.399 40.800 0.015 0.000 0.981 83 D HN 0.475 nan 8.370 nan 0.000 0.464 84 S N 0.043 115.750 115.700 0.013 0.000 2.428 84 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 84 S C 2.109 176.755 174.600 0.077 0.000 1.014 84 S CA 0.391 58.559 58.200 -0.053 0.000 0.957 84 S CB -0.620 62.428 63.200 -0.254 0.000 0.784 84 S HN 0.338 nan 8.310 nan 0.000 0.499 85 Y N 2.510 122.850 120.300 0.066 0.000 2.153 85 Y HA 0.170 4.720 4.550 -0.000 0.000 0.289 85 Y C 1.931 177.813 175.900 -0.031 0.000 1.127 85 Y CA 1.122 59.240 58.100 0.029 0.000 1.131 85 Y CB -0.556 37.943 38.460 0.066 0.000 0.995 85 Y HN 0.186 nan 8.280 nan 0.000 0.505 86 L N 0.592 121.700 121.223 -0.190 0.000 2.275 86 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 86 L C 1.995 178.718 176.870 -0.245 0.000 1.119 86 L CA 1.093 55.749 54.840 -0.306 0.000 0.790 86 L CB -0.549 41.465 42.059 -0.076 0.000 0.919 86 L HN 0.393 nan 8.230 nan 0.000 0.443 87 N N -0.053 118.552 118.700 -0.159 0.000 2.333 87 N HA -0.089 4.651 4.740 -0.000 0.000 0.178 87 N C 1.819 177.245 175.510 -0.140 0.000 1.018 87 N CA 0.617 53.586 53.050 -0.135 0.000 0.882 87 N CB 0.235 38.666 38.487 -0.093 0.000 0.984 87 N HN 0.194 nan 8.380 nan 0.000 0.434 88 L N 1.561 122.696 121.223 -0.146 0.000 2.056 88 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 88 L C 1.932 178.699 176.870 -0.170 0.000 1.078 88 L CA 1.310 56.078 54.840 -0.120 0.000 0.749 88 L CB -0.517 41.477 42.059 -0.108 0.000 0.901 88 L HN 0.057 nan 8.230 nan 0.000 0.433 89 I N -1.218 119.177 120.570 -0.291 0.000 2.315 89 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 89 I C 2.576 178.601 176.117 -0.153 0.000 1.117 89 I CA 1.391 62.537 61.300 -0.257 0.000 1.404 89 I CB -0.301 37.448 38.000 -0.418 0.000 1.071 89 I HN 0.353 nan 8.210 nan 0.000 0.419 90 S N 0.504 116.110 115.700 -0.156 0.000 2.368 90 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 90 S C 1.564 176.132 174.600 -0.055 0.000 1.029 90 S CA 1.503 59.646 58.200 -0.095 0.000 0.988 90 S CB -0.167 62.903 63.200 -0.217 0.000 0.838 90 S HN 0.376 nan 8.310 nan 0.000 0.462 91 D N 1.204 121.552 120.400 -0.086 0.000 2.269 91 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 91 D C 1.731 177.999 176.300 -0.055 0.000 0.963 91 D CA 0.453 54.415 54.000 -0.063 0.000 0.864 91 D CB -0.253 40.518 40.800 -0.049 0.000 0.936 91 D HN 0.396 nan 8.370 nan 0.000 0.505 92 L N 0.559 121.749 121.223 -0.055 0.000 2.275 92 L HA -0.062 4.278 4.340 -0.000 0.000 0.215 92 L C 2.330 179.170 176.870 -0.051 0.000 1.119 92 L CA 0.526 55.346 54.840 -0.032 0.000 0.790 92 L CB -0.311 41.734 42.059 -0.022 0.000 0.919 92 L HN -0.027 nan 8.230 nan 0.000 0.443 93 A N 0.078 122.823 122.820 -0.126 0.000 2.070 93 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 93 A C 1.938 179.410 177.584 -0.187 0.000 1.159 93 A CA 1.396 53.287 52.037 -0.243 0.000 0.656 93 A CB -0.424 18.212 19.000 -0.606 0.000 0.800 93 A HN 0.458 nan 8.150 nan 0.000 0.453 94 N N -0.071 118.556 118.700 -0.122 0.000 2.409 94 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 94 N C 0.285 175.847 175.510 0.087 0.000 1.032 94 N CA 0.464 53.543 53.050 0.048 0.000 0.898 94 N CB -0.039 38.473 38.487 0.042 0.000 0.971 94 N HN 0.483 nan 8.380 nan 0.000 0.441 95 I N 2.490 123.091 120.570 0.052 0.000 2.406 95 I HA 0.011 4.181 4.170 -0.000 0.000 0.293 95 I C 0.840 176.996 176.117 0.066 0.000 1.101 95 I CA -0.270 61.065 61.300 0.058 0.000 1.334 95 I CB 0.503 38.532 38.000 0.049 0.000 1.421 95 I HN -0.147 nan 8.210 nan 0.000 0.513 96 N N 5.008 123.748 118.700 0.067 0.000 2.205 96 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 96 N C 2.017 177.555 175.510 0.047 0.000 1.015 96 N CA 1.377 54.462 53.050 0.059 0.000 0.862 96 N CB -0.131 38.383 38.487 0.046 0.000 0.986 96 N HN 0.780 nan 8.380 nan 0.000 0.429 97 G N 0.046 108.873 108.800 0.045 0.000 2.509 97 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.218 97 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.218 97 G C 0.518 175.449 174.900 0.052 0.000 1.124 97 G CA -0.018 45.106 45.100 0.041 0.000 0.776 97 G HN 0.230 nan 8.290 nan 0.000 0.547 98 I N 1.181 121.785 120.570 0.057 0.000 2.441 98 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 98 I C 0.280 176.434 176.117 0.061 0.000 1.049 98 I CA -0.327 61.011 61.300 0.062 0.000 1.381 98 I CB 1.460 39.493 38.000 0.056 0.000 1.409 98 I HN -0.000 nan 8.210 nan 0.000 0.523 99 D N 5.588 126.029 120.400 0.068 0.000 2.431 99 D HA 0.203 4.843 4.640 -0.000 0.000 0.227 99 D C 0.184 176.531 176.300 0.079 0.000 1.030 99 D CA 1.004 55.046 54.000 0.070 0.000 0.897 99 D CB 0.683 41.527 40.800 0.072 0.000 1.058 99 D HN 0.410 nan 8.370 nan 0.000 0.500 100 M N 0.748 120.393 119.600 0.075 0.000 2.501 100 M HA 0.471 4.951 4.480 -0.000 0.000 0.293 100 M C -1.099 175.241 176.300 0.066 0.000 1.192 100 M CA -0.485 54.862 55.300 0.079 0.000 0.886 100 M CB 3.521 36.157 32.600 0.060 0.000 1.710 100 M HN -0.309 nan 8.290 nan 0.000 0.457 101 I N 0.778 121.391 120.570 0.071 0.000 2.533 101 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 101 I C -1.023 175.141 176.117 0.079 0.000 1.056 101 I CA -0.708 60.629 61.300 0.060 0.000 1.057 101 I CB 2.067 40.086 38.000 0.032 0.000 1.240 101 I HN 0.615 nan 8.210 nan 0.000 0.423 102 D N 7.356 127.812 120.400 0.093 0.000 2.274 102 D HA 0.383 5.023 4.640 -0.000 0.000 0.239 102 D C -1.103 175.284 176.300 0.145 0.000 1.104 102 D CA -0.157 53.921 54.000 0.130 0.000 0.840 102 D CB 1.742 42.632 40.800 0.149 0.000 1.100 102 D HN 0.465 nan 8.370 nan 0.000 0.477 103 I N 2.805 123.464 120.570 0.149 0.000 2.436 103 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 103 I C -0.191 176.096 176.117 0.284 0.000 1.010 103 I CA -0.691 60.703 61.300 0.157 0.000 1.098 103 I CB 1.396 39.393 38.000 -0.005 0.000 1.266 103 I HN 0.266 nan 8.210 nan 0.000 0.434 104 E N 5.852 126.307 120.200 0.425 0.000 2.366 104 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 104 E C -1.669 175.202 176.600 0.452 0.000 1.051 104 E CA -0.068 56.569 56.400 0.395 0.000 0.884 104 E CB 1.250 31.116 29.700 0.276 0.000 1.006 104 E HN 0.543 nan 8.360 nan 0.000 0.417 105 W N 2.155 123.567 121.300 0.187 0.000 2.781 105 W HA 0.266 4.926 4.660 -0.000 0.000 0.345 105 W C -1.407 175.222 176.519 0.183 0.000 1.085 105 W CA -0.352 57.051 57.345 0.097 0.000 1.198 105 W CB 1.237 30.729 29.460 0.054 0.000 1.423 105 W HN 0.394 nan 8.180 nan 0.000 0.532 106 Q N 4.040 123.188 119.800 -1.086 0.000 2.520 106 Q HA 0.399 4.739 4.340 -0.000 0.000 0.237 106 Q C 0.079 175.278 176.000 -1.336 0.000 0.875 106 Q CA -0.168 55.029 55.803 -1.009 0.000 1.028 106 Q CB 0.667 29.219 28.738 -0.310 0.000 1.534 106 Q HN 0.775 nan 8.270 nan 0.000 0.471 107 A N 3.186 125.124 122.820 -1.470 0.000 2.110 107 A HA -0.384 3.936 4.320 -0.000 0.000 0.226 107 A C 1.483 178.875 177.584 -0.320 0.000 1.218 107 A CA 2.900 54.565 52.037 -0.620 0.000 0.689 107 A CB -0.860 18.059 19.000 -0.135 0.000 0.824 107 A HN 0.994 nan 8.150 nan 0.000 0.496 108 D N -0.359 119.856 120.400 -0.309 0.000 2.305 108 D HA 0.023 4.663 4.640 -0.000 0.000 0.206 108 D C 1.126 177.328 176.300 -0.164 0.000 0.974 108 D CA 0.272 54.171 54.000 -0.168 0.000 0.871 108 D CB -0.551 40.179 40.800 -0.116 0.000 0.947 108 D HN 0.613 nan 8.370 nan 0.000 0.516 109 I N 0.139 120.544 120.570 -0.275 0.000 3.245 109 I HA 0.037 4.207 4.170 -0.000 0.000 0.290 109 I C -0.044 176.009 176.117 -0.106 0.000 1.269 109 I CA 0.015 61.172 61.300 -0.238 0.000 1.383 109 I CB -0.174 37.503 38.000 -0.538 0.000 1.337 109 I HN -0.100 nan 8.210 nan 0.000 0.599 110 D N 4.149 124.539 120.400 -0.016 0.000 2.374 110 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 110 D C 1.385 177.780 176.300 0.158 0.000 1.229 110 D CA -0.214 53.830 54.000 0.073 0.000 0.895 110 D CB 0.176 41.035 40.800 0.099 0.000 1.046 110 D HN 0.532 nan 8.370 nan 0.000 0.498 111 I N 2.825 123.507 120.570 0.186 0.000 2.118 111 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 111 I C 2.014 178.346 176.117 0.358 0.000 1.070 111 I CA 1.260 62.765 61.300 0.341 0.000 1.327 111 I CB -0.116 37.994 38.000 0.184 0.000 1.034 111 I HN 0.473 nan 8.210 nan 0.000 0.405 112 E N 0.605 120.927 120.200 0.202 0.000 2.106 112 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 112 E C 2.159 178.872 176.600 0.187 0.000 0.984 112 E CA 0.922 57.422 56.400 0.167 0.000 0.806 112 E CB -0.100 29.659 29.700 0.097 0.000 0.750 112 E HN 0.413 nan 8.360 nan 0.000 0.458 113 K N 0.289 120.802 120.400 0.188 0.000 2.097 113 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 113 K C 1.940 178.657 176.600 0.193 0.000 1.050 113 K CA 1.192 57.573 56.287 0.157 0.000 0.938 113 K CB -0.004 32.579 32.500 0.139 0.000 0.718 113 K HN 0.092 nan 8.250 nan 0.000 0.442 114 H N 0.185 119.345 119.070 0.149 0.000 2.326 114 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 114 H C 2.049 177.501 175.328 0.206 0.000 1.081 114 H CA 1.890 58.002 56.048 0.106 0.000 1.334 114 H CB -0.013 29.744 29.762 -0.009 0.000 1.385 114 H HN 0.210 nan 8.280 nan 0.000 0.504 115 Q N 0.788 120.905 119.800 0.528 0.000 2.124 115 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 115 Q C 2.361 178.497 176.000 0.227 0.000 0.977 115 Q CA 1.608 57.674 55.803 0.438 0.000 0.850 115 Q CB -0.133 28.788 28.738 0.304 0.000 0.901 115 Q HN 0.382 nan 8.270 nan 0.000 0.429 116 R N -0.499 120.103 120.500 0.170 0.000 2.092 116 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 116 R C 1.981 178.334 176.300 0.089 0.000 1.119 116 R CA 1.539 57.703 56.100 0.107 0.000 0.970 116 R CB -0.222 30.121 30.300 0.071 0.000 0.864 116 R HN 0.402 nan 8.270 nan 0.000 0.440 117 I N 0.200 120.800 120.570 0.049 0.000 2.406 117 I HA -0.195 3.975 4.170 -0.000 0.000 0.249 117 I C 2.140 178.297 176.117 0.066 0.000 1.122 117 I CA 0.805 62.110 61.300 0.008 0.000 1.431 117 I CB -0.095 37.830 38.000 -0.125 0.000 1.087 117 I HN 0.170 nan 8.210 nan 0.000 0.424 118 I N 0.461 121.069 120.570 0.064 0.000 2.163 118 I HA -0.256 3.913 4.170 -0.000 0.000 0.240 118 I C 2.558 178.745 176.117 0.116 0.000 1.081 118 I CA 1.557 62.909 61.300 0.087 0.000 1.353 118 I CB -0.599 37.485 38.000 0.140 0.000 1.054 118 I HN 0.190 nan 8.210 nan 0.000 0.407 119 T N -0.798 113.839 114.554 0.139 0.000 2.759 119 T HA -0.289 4.061 4.350 -0.000 0.000 0.269 119 T C 1.820 176.605 174.700 0.142 0.000 1.042 119 T CA 1.960 64.136 62.100 0.126 0.000 1.140 119 T CB -0.487 68.453 68.868 0.120 0.000 0.864 119 T HN 0.450 nan 8.240 nan 0.000 0.455 120 H N 1.251 120.360 119.070 0.065 0.000 2.289 120 H HA -0.015 4.541 4.556 -0.000 0.000 0.296 120 H C 2.018 177.406 175.328 0.100 0.000 1.091 120 H CA 1.585 57.678 56.048 0.074 0.000 1.274 120 H CB -0.645 29.116 29.762 -0.002 0.000 1.364 120 H HN 0.279 nan 8.280 nan 0.000 0.490 121 L N -0.009 121.176 121.223 -0.063 0.000 2.083 121 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 121 L C 2.571 179.438 176.870 -0.005 0.000 1.083 121 L CA 1.649 56.422 54.840 -0.112 0.000 0.752 121 L CB -0.483 41.566 42.059 -0.016 0.000 0.899 121 L HN 0.470 nan 8.230 nan 0.000 0.433 122 Q N -0.528 119.295 119.800 0.038 0.000 2.297 122 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 122 Q C 2.086 178.115 176.000 0.049 0.000 0.962 122 Q CA 0.840 56.674 55.803 0.051 0.000 0.879 122 Q CB -0.021 28.752 28.738 0.057 0.000 0.947 122 Q HN 0.606 nan 8.270 nan 0.000 0.462 123 Q N -0.611 119.227 119.800 0.063 0.000 2.245 123 Q HA -0.098 4.242 4.340 -0.000 0.000 0.201 123 Q C 0.488 176.487 176.000 -0.002 0.000 0.955 123 Q CA 0.815 56.646 55.803 0.046 0.000 0.870 123 Q CB 0.254 29.045 28.738 0.090 0.000 0.945 123 Q HN 0.411 nan 8.270 nan 0.000 0.461 124 Y N 0.862 121.078 120.300 -0.140 0.000 2.495 124 Y HA 0.149 4.699 4.550 -0.000 0.000 0.293 124 Y C -0.177 175.683 175.900 -0.066 0.000 1.186 124 Y CA -0.314 57.714 58.100 -0.120 0.000 1.266 124 Y CB -0.447 37.899 38.460 -0.190 0.000 1.101 124 Y HN 0.134 nan 8.280 nan 0.000 0.517 125 N N 0.852 119.587 118.700 0.058 0.000 2.727 125 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 125 N C -0.969 174.576 175.510 0.059 0.000 1.048 125 N CA 0.179 53.254 53.050 0.041 0.000 0.714 125 N CB -0.318 38.179 38.487 0.018 0.000 0.959 125 N HN 0.070 nan 8.380 nan 0.000 0.544 126 K N 1.380 121.819 120.400 0.066 0.000 2.164 126 K HA 0.322 4.641 4.320 -0.000 0.000 0.258 126 K C 0.157 176.805 176.600 0.079 0.000 0.951 126 K CA -0.312 56.016 56.287 0.067 0.000 0.844 126 K CB 1.172 33.703 32.500 0.051 0.000 1.099 126 K HN 0.176 nan 8.250 nan 0.000 0.435 127 E N 1.489 121.752 120.200 0.105 0.000 2.223 127 E HA 0.168 4.518 4.350 -0.000 0.000 0.282 127 E C -0.461 176.241 176.600 0.169 0.000 1.046 127 E CA -0.479 56.013 56.400 0.153 0.000 0.857 127 E CB 1.143 30.982 29.700 0.231 0.000 1.055 127 E HN 0.116 nan 8.360 nan 0.000 0.409 128 V N 4.999 125.012 119.914 0.166 0.000 2.432 128 V HA 0.195 4.315 4.120 -0.000 0.000 0.275 128 V C -0.139 176.093 176.094 0.231 0.000 1.043 128 V CA -0.566 61.828 62.300 0.157 0.000 0.925 128 V CB 0.766 32.658 31.823 0.115 0.000 0.985 128 V HN 0.502 nan 8.190 nan 0.000 0.466 129 I N 6.108 126.795 120.570 0.194 0.000 2.371 129 I HA 0.373 4.543 4.170 -0.000 0.000 0.282 129 I C -0.269 175.948 176.117 0.166 0.000 1.031 129 I CA -0.212 61.210 61.300 0.203 0.000 1.180 129 I CB 1.243 39.314 38.000 0.118 0.000 1.336 129 I HN 0.462 nan 8.210 nan 0.000 0.467 130 I N 6.764 127.431 120.570 0.162 0.000 2.352 130 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 130 I C 0.369 176.574 176.117 0.145 0.000 1.036 130 I CA 0.543 61.931 61.300 0.146 0.000 1.336 130 I CB 0.368 38.431 38.000 0.105 0.000 1.407 130 I HN 0.662 nan 8.210 nan 0.000 0.497 131 S N 6.649 122.462 115.700 0.188 0.000 2.599 131 S HA 0.600 5.070 4.470 -0.000 0.000 0.294 131 S C -0.888 173.822 174.600 0.183 0.000 1.094 131 S CA -0.659 57.615 58.200 0.124 0.000 0.931 131 S CB 1.657 64.952 63.200 0.158 0.000 1.093 131 S HN 0.775 nan 8.310 nan 0.000 0.488 132 H N 1.106 120.074 119.070 -0.170 0.000 2.877 132 H HA 0.410 4.966 4.556 -0.000 0.000 0.347 132 H C -1.737 173.360 175.328 -0.385 0.000 1.042 132 H CA -0.315 55.701 56.048 -0.053 0.000 1.276 132 H CB 1.324 31.152 29.762 0.110 0.000 1.681 132 H HN 0.919 nan 8.280 nan 0.000 0.521 133 H N 2.883 121.681 119.070 -0.453 0.000 2.538 133 H HA 0.258 4.814 4.556 -0.000 0.000 0.353 133 H C -0.180 174.984 175.328 -0.274 0.000 1.109 133 H CA -0.838 55.025 56.048 -0.309 0.000 1.192 133 H CB 1.377 31.063 29.762 -0.126 0.000 1.555 133 H HN 0.431 nan 8.280 nan 0.000 0.518 134 N N 3.108 121.736 118.700 -0.119 0.000 2.617 134 N HA 0.080 4.820 4.740 -0.000 0.000 0.263 134 N C -0.757 174.697 175.510 -0.095 0.000 1.074 134 N CA -0.371 52.672 53.050 -0.011 0.000 0.841 134 N CB 0.247 38.750 38.487 0.027 0.000 1.221 134 N HN 0.436 nan 8.380 nan 0.000 0.529 135 F N 1.492 121.408 119.950 -0.058 0.000 2.811 135 F HA 0.166 4.693 4.527 -0.000 0.000 0.301 135 F C 1.506 177.273 175.800 -0.054 0.000 1.151 135 F CA 0.291 58.251 58.000 -0.066 0.000 1.412 135 F CB 0.485 39.438 39.000 -0.079 0.000 1.113 135 F HN 0.453 nan 8.300 nan 0.000 0.579 136 E N -0.503 119.763 120.200 0.109 0.000 2.162 136 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 136 E C 0.875 177.495 176.600 0.033 0.000 0.953 136 E CA 0.728 57.183 56.400 0.092 0.000 0.849 136 E CB 0.123 29.886 29.700 0.104 0.000 0.810 136 E HN 0.244 nan 8.360 nan 0.000 0.470 137 S N -1.597 114.081 115.700 -0.037 0.000 2.727 137 S HA 0.590 5.060 4.470 -0.000 0.000 0.278 137 S C -0.795 173.720 174.600 -0.142 0.000 1.186 137 S CA -1.010 57.104 58.200 -0.144 0.000 0.836 137 S CB 1.673 64.949 63.200 0.125 0.000 1.186 137 S HN -0.143 nan 8.310 nan 0.000 0.499 138 T N 2.802 117.279 114.554 -0.127 0.000 2.864 138 T HA 0.633 4.982 4.350 -0.000 0.000 0.299 138 T C -2.771 171.909 174.700 -0.035 0.000 1.011 138 T CA -0.823 61.221 62.100 -0.093 0.000 0.975 138 T CB 1.249 70.047 68.868 -0.116 0.000 0.962 138 T HN 0.420 nan 8.240 nan 0.000 0.448 139 P HA 0.256 nan 4.420 nan 0.000 0.271 139 P C -2.502 174.787 177.300 -0.019 0.000 1.244 139 P CA -1.165 61.928 63.100 -0.012 0.000 0.793 139 P CB -0.243 31.450 31.700 -0.011 0.000 0.984 140 P HA -0.004 nan 4.420 nan 0.000 0.270 140 P C 0.882 178.174 177.300 -0.012 0.000 1.223 140 P CA -0.279 62.813 63.100 -0.014 0.000 0.785 140 P CB 0.274 31.965 31.700 -0.016 0.000 0.923 141 L N 2.855 124.074 121.223 -0.007 0.000 2.010 141 L HA -0.273 4.067 4.340 -0.000 0.000 0.219 141 L C 1.852 178.737 176.870 0.025 0.000 1.077 141 L CA 2.400 57.244 54.840 0.006 0.000 0.773 141 L CB -1.420 40.643 42.059 0.007 0.000 0.892 141 L HN 0.524 nan 8.230 nan 0.000 0.436 142 D N -1.611 118.799 120.400 0.018 0.000 2.133 142 D HA -0.269 4.371 4.640 -0.000 0.000 0.195 142 D C 1.669 178.004 176.300 0.058 0.000 0.997 142 D CA 1.724 55.742 54.000 0.030 0.000 0.840 142 D CB -0.505 40.294 40.800 -0.001 0.000 0.947 142 D HN 0.466 nan 8.370 nan 0.000 0.452 143 E N 0.459 120.672 120.200 0.022 0.000 2.150 143 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 143 E C 2.556 179.196 176.600 0.067 0.000 0.985 143 E CA 0.109 56.533 56.400 0.040 0.000 0.814 143 E CB -0.226 29.464 29.700 -0.017 0.000 0.752 143 E HN 0.477 nan 8.360 nan 0.000 0.466 144 L N 0.483 121.705 121.223 -0.002 0.000 2.017 144 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 144 L C 2.781 179.613 176.870 -0.063 0.000 1.073 144 L CA 1.323 56.095 54.840 -0.113 0.000 0.745 144 L CB -0.421 41.583 42.059 -0.091 0.000 0.894 144 L HN 0.159 nan 8.230 nan 0.000 0.432 145 Q N -0.367 119.507 119.800 0.124 0.000 2.167 145 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 145 Q C 2.205 178.362 176.000 0.262 0.000 0.970 145 Q CA 1.528 57.487 55.803 0.260 0.000 0.855 145 Q CB -0.070 28.784 28.738 0.194 0.000 0.911 145 Q HN 0.410 nan 8.270 nan 0.000 0.438 146 F N 0.770 120.748 119.950 0.046 0.000 2.113 146 F HA -0.222 4.305 4.527 -0.000 0.000 0.297 146 F C 1.780 177.595 175.800 0.024 0.000 1.103 146 F CA 1.049 59.087 58.000 0.063 0.000 1.248 146 F CB -0.101 38.919 39.000 0.033 0.000 0.999 146 F HN 0.077 nan 8.300 nan 0.000 0.475 147 I N -0.188 120.374 120.570 -0.012 0.000 2.163 147 I HA -0.328 3.842 4.170 -0.000 0.000 0.243 147 I C 2.560 178.400 176.117 -0.462 0.000 1.085 147 I CA 1.638 62.708 61.300 -0.384 0.000 1.347 147 I CB -1.771 35.960 38.000 -0.449 0.000 1.044 147 I HN 0.172 nan 8.210 nan 0.000 0.408 148 F N 0.206 120.016 119.950 -0.233 0.000 2.095 148 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 148 F C 2.594 178.385 175.800 -0.016 0.000 1.104 148 F CA 1.207 59.071 58.000 -0.227 0.000 1.232 148 F CB -0.480 38.414 39.000 -0.177 0.000 0.987 148 F HN -0.039 nan 8.300 nan 0.000 0.475 149 F N 1.290 121.313 119.950 0.122 0.000 2.126 149 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 149 F C 2.292 178.016 175.800 -0.127 0.000 1.096 149 F CA 1.539 59.559 58.000 0.034 0.000 1.255 149 F CB -0.382 38.593 39.000 -0.042 0.000 0.997 149 F HN -0.262 nan 8.300 nan 0.000 0.479 150 K N -0.115 120.108 120.400 -0.295 0.000 2.026 150 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 150 K C 2.174 178.577 176.600 -0.328 0.000 1.048 150 K CA 1.835 57.890 56.287 -0.388 0.000 0.929 150 K CB -0.662 31.546 32.500 -0.487 0.000 0.713 150 K HN 0.371 nan 8.250 nan 0.000 0.439 151 M N 0.977 120.266 119.600 -0.518 0.000 2.175 151 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 151 M C 2.360 178.690 176.300 0.050 0.000 1.063 151 M CA 1.321 56.449 55.300 -0.287 0.000 1.119 151 M CB -0.333 32.046 32.600 -0.368 0.000 1.377 151 M HN 0.124 nan 8.290 nan 0.000 0.415 152 Q N 1.355 121.164 119.800 0.015 0.000 2.124 152 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 152 Q C 1.673 177.642 176.000 -0.051 0.000 0.977 152 Q CA 1.416 57.266 55.803 0.079 0.000 0.850 152 Q CB -0.137 28.710 28.738 0.182 0.000 0.901 152 Q HN 0.350 nan 8.270 nan 0.000 0.429 153 K N 0.176 120.445 120.400 -0.219 0.000 2.160 153 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 153 K C 1.823 178.268 176.600 -0.258 0.000 1.047 153 K CA 1.029 57.116 56.287 -0.333 0.000 0.930 153 K CB -0.558 31.648 32.500 -0.489 0.000 0.720 153 K HN 0.286 nan 8.250 nan 0.000 0.450 154 F N 1.009 120.936 119.950 -0.038 0.000 2.771 154 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 154 F C 0.218 176.032 175.800 0.023 0.000 1.177 154 F CA 0.009 58.025 58.000 0.027 0.000 1.450 154 F CB -0.961 38.096 39.000 0.094 0.000 1.114 154 F HN 0.148 nan 8.300 nan 0.000 0.587 155 N N 0.585 119.358 118.700 0.121 0.000 2.686 155 N HA -0.173 4.567 4.740 -0.000 0.000 0.261 155 N C -2.578 172.995 175.510 0.106 0.000 1.001 155 N CA -0.340 52.755 53.050 0.076 0.000 0.764 155 N CB -0.675 37.831 38.487 0.031 0.000 0.898 155 N HN 0.203 nan 8.380 nan 0.000 0.544 156 P HA 0.200 nan 4.420 nan 0.000 0.284 156 P C 0.211 177.553 177.300 0.070 0.000 1.292 156 P CA -0.178 62.996 63.100 0.124 0.000 0.800 156 P CB 0.888 32.681 31.700 0.156 0.000 1.188 157 E N -1.024 119.217 120.200 0.067 0.000 2.072 157 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 157 E C -0.186 176.270 176.600 -0.240 0.000 0.982 157 E CA 1.611 57.960 56.400 -0.084 0.000 0.803 157 E CB -0.396 29.291 29.700 -0.021 0.000 0.755 157 E HN 0.456 nan 8.360 nan 0.000 0.453 158 Y N -1.859 118.485 120.300 0.073 0.000 2.524 158 Y HA 0.473 5.023 4.550 -0.000 0.000 0.347 158 Y C -0.810 175.125 175.900 0.059 0.000 1.005 158 Y CA -1.288 56.852 58.100 0.068 0.000 1.025 158 Y CB 1.962 40.464 38.460 0.070 0.000 1.275 158 Y HN -0.292 nan 8.280 nan 0.000 0.460 159 V N 3.993 124.015 119.914 0.179 0.000 2.409 159 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 159 V C -1.125 175.028 176.094 0.098 0.000 1.020 159 V CA -0.632 61.715 62.300 0.079 0.000 0.848 159 V CB 1.283 33.063 31.823 -0.071 0.000 0.990 159 V HN 0.792 nan 8.190 nan 0.000 0.430 160 K N 5.982 126.443 120.400 0.101 0.000 2.323 160 K HA 0.660 4.980 4.320 -0.000 0.000 0.259 160 K C -1.903 174.666 176.600 -0.053 0.000 0.947 160 K CA -0.829 55.495 56.287 0.061 0.000 0.819 160 K CB 1.797 34.318 32.500 0.035 0.000 1.109 160 K HN 0.656 nan 8.250 nan 0.000 0.429 161 L N 3.725 124.907 121.223 -0.068 0.000 2.404 161 L HA 0.596 4.936 4.340 -0.000 0.000 0.272 161 L C -1.556 175.159 176.870 -0.258 0.000 0.980 161 L CA -0.160 54.529 54.840 -0.251 0.000 0.836 161 L CB 1.643 43.377 42.059 -0.541 0.000 1.238 161 L HN 0.727 nan 8.230 nan 0.000 0.408 162 A N 5.287 127.888 122.820 -0.365 0.000 2.303 162 A HA 0.840 5.160 4.320 -0.000 0.000 0.320 162 A C -0.979 176.420 177.584 -0.309 0.000 1.192 162 A CA -0.235 51.601 52.037 -0.335 0.000 0.821 162 A CB 1.251 20.026 19.000 -0.375 0.000 1.188 162 A HN 1.108 nan 8.150 nan 0.000 0.492 163 V N 0.074 119.829 119.914 -0.265 0.000 3.007 163 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 163 V C -0.539 175.407 176.094 -0.247 0.000 1.120 163 V CA -1.019 61.141 62.300 -0.234 0.000 0.980 163 V CB 1.823 33.543 31.823 -0.171 0.000 1.033 163 V HN 0.937 nan 8.190 nan 0.000 0.429 164 M N 6.010 125.462 119.600 -0.247 0.000 2.063 164 M HA 0.622 5.102 4.480 -0.000 0.000 0.348 164 M C -2.688 173.410 176.300 -0.337 0.000 1.180 164 M CA -2.433 52.712 55.300 -0.259 0.000 1.059 164 M CB 1.274 33.741 32.600 -0.222 0.000 1.544 164 M HN 0.631 nan 8.290 nan 0.000 0.447 165 P HA 0.196 nan 4.420 nan 0.000 0.277 165 P C -0.651 176.490 177.300 -0.265 0.000 1.240 165 P CA 0.032 62.992 63.100 -0.232 0.000 0.798 165 P CB 0.978 32.606 31.700 -0.121 0.000 0.979 166 H N 0.727 119.783 119.070 -0.023 0.000 2.855 166 H HA 0.167 4.723 4.556 -0.000 0.000 0.259 166 H C 0.583 175.902 175.328 -0.015 0.000 0.972 166 H CA 0.515 56.554 56.048 -0.015 0.000 1.213 166 H CB 0.522 30.277 29.762 -0.013 0.000 1.451 166 H HN 0.591 nan 8.280 nan 0.000 0.484 167 N N -1.076 117.675 118.700 0.086 0.000 2.853 167 N HA 0.138 4.878 4.740 -0.000 0.000 0.258 167 N C 0.319 175.834 175.510 0.008 0.000 1.444 167 N CA -0.710 52.366 53.050 0.043 0.000 0.837 167 N CB 1.547 40.061 38.487 0.045 0.000 1.489 167 N HN -0.318 nan 8.380 nan 0.000 0.529 168 K N -0.499 119.902 120.400 0.002 0.000 2.103 168 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 168 K C 0.720 177.306 176.600 -0.023 0.000 1.048 168 K CA 1.508 57.788 56.287 -0.012 0.000 0.930 168 K CB -0.339 32.157 32.500 -0.007 0.000 0.716 168 K HN 0.411 nan 8.250 nan 0.000 0.444 169 N N 1.265 119.956 118.700 -0.016 0.000 2.223 169 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 169 N C 1.176 176.666 175.510 -0.032 0.000 1.016 169 N CA 1.191 54.228 53.050 -0.023 0.000 0.863 169 N CB -0.279 38.201 38.487 -0.011 0.000 0.983 169 N HN 0.174 nan 8.380 nan 0.000 0.429 170 D N 0.022 120.405 120.400 -0.028 0.000 2.144 170 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 170 D C 1.987 178.247 176.300 -0.067 0.000 0.978 170 D CA 0.460 54.432 54.000 -0.046 0.000 0.833 170 D CB -0.037 40.732 40.800 -0.053 0.000 0.961 170 D HN 0.035 nan 8.370 nan 0.000 0.470 171 V N 0.847 120.722 119.914 -0.066 0.000 2.323 171 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 171 V C 2.635 178.666 176.094 -0.105 0.000 1.041 171 V CA 0.989 63.241 62.300 -0.080 0.000 1.025 171 V CB -0.428 31.355 31.823 -0.066 0.000 0.656 171 V HN 0.173 nan 8.190 nan 0.000 0.451 172 L N 0.130 121.292 121.223 -0.102 0.000 2.083 172 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 172 L C 2.271 179.066 176.870 -0.125 0.000 1.083 172 L CA 1.859 56.617 54.840 -0.136 0.000 0.752 172 L CB -0.774 41.226 42.059 -0.098 0.000 0.899 172 L HN 0.450 nan 8.230 nan 0.000 0.433 173 N N -0.295 118.356 118.700 -0.081 0.000 2.120 173 N HA -0.192 4.548 4.740 -0.000 0.000 0.188 173 N C 1.885 177.365 175.510 -0.050 0.000 1.024 173 N CA 0.645 53.661 53.050 -0.056 0.000 0.852 173 N CB -0.011 38.452 38.487 -0.041 0.000 1.003 173 N HN 0.224 nan 8.380 nan 0.000 0.424 174 L N 1.625 122.809 121.223 -0.064 0.000 2.017 174 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 174 L C 1.844 178.694 176.870 -0.032 0.000 1.073 174 L CA 1.543 56.358 54.840 -0.042 0.000 0.745 174 L CB -0.728 41.291 42.059 -0.066 0.000 0.894 174 L HN 0.271 nan 8.230 nan 0.000 0.432 175 L N -0.319 120.823 121.223 -0.134 0.000 2.083 175 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 175 L C 2.662 179.402 176.870 -0.217 0.000 1.083 175 L CA 1.334 56.016 54.840 -0.263 0.000 0.752 175 L CB -0.516 41.185 42.059 -0.597 0.000 0.899 175 L HN 0.356 nan 8.230 nan 0.000 0.433 176 Q N 0.329 120.035 119.800 -0.157 0.000 2.046 176 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 176 Q C 2.242 178.262 176.000 0.033 0.000 0.975 176 Q CA 2.030 57.791 55.803 -0.070 0.000 0.836 176 Q CB -0.280 28.427 28.738 -0.052 0.000 0.896 176 Q HN 0.397 nan 8.270 nan 0.000 0.428 177 A N 0.754 123.623 122.820 0.082 0.000 1.892 177 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 177 A C 2.209 179.938 177.584 0.241 0.000 1.188 177 A CA 2.095 54.260 52.037 0.213 0.000 0.631 177 A CB -0.901 18.263 19.000 0.273 0.000 0.822 177 A HN 0.660 nan 8.150 nan 0.000 0.447 178 M N -0.884 118.836 119.600 0.201 0.000 2.159 178 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 178 M C 2.249 178.591 176.300 0.071 0.000 1.063 178 M CA 2.210 57.539 55.300 0.048 0.000 1.110 178 M CB -0.150 32.507 32.600 0.095 0.000 1.374 178 M HN 0.405 nan 8.290 nan 0.000 0.411 179 S N -0.320 115.445 115.700 0.108 0.000 2.345 179 S HA -0.136 4.334 4.470 -0.000 0.000 0.220 179 S C 1.749 176.410 174.600 0.103 0.000 1.031 179 S CA 2.005 60.290 58.200 0.141 0.000 0.996 179 S CB -0.479 62.831 63.200 0.182 0.000 0.882 179 S HN 0.667 nan 8.310 nan 0.000 0.445 180 T N 1.341 115.951 114.554 0.093 0.000 2.759 180 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 180 T C 1.345 176.081 174.700 0.061 0.000 1.042 180 T CA 1.491 63.633 62.100 0.070 0.000 1.140 180 T CB -0.488 68.425 68.868 0.074 0.000 0.864 180 T HN 0.505 nan 8.240 nan 0.000 0.455 181 F N 1.569 121.470 119.950 -0.081 0.000 2.075 181 F HA -0.109 4.418 4.527 -0.000 0.000 0.297 181 F C 2.754 178.477 175.800 -0.128 0.000 1.113 181 F CA 1.519 59.428 58.000 -0.152 0.000 1.218 181 F CB -0.624 38.123 39.000 -0.423 0.000 0.984 181 F HN 0.084 nan 8.300 nan 0.000 0.472 182 S N 0.047 115.823 115.700 0.127 0.000 2.392 182 S HA -0.251 4.219 4.470 -0.000 0.000 0.232 182 S C 1.694 176.273 174.600 -0.034 0.000 1.041 182 S CA 2.060 60.295 58.200 0.059 0.000 1.026 182 S CB -0.657 62.589 63.200 0.076 0.000 0.845 182 S HN 0.529 nan 8.310 nan 0.000 0.465 183 D N -0.289 120.089 120.400 -0.036 0.000 2.317 183 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 183 D C 1.641 177.887 176.300 -0.090 0.000 0.966 183 D CA 1.172 55.143 54.000 -0.048 0.000 0.876 183 D CB -0.192 40.596 40.800 -0.021 0.000 0.927 183 D HN 0.489 nan 8.370 nan 0.000 0.519 184 T N 0.010 114.470 114.554 -0.158 0.000 3.114 184 T HA 0.107 4.457 4.350 -0.000 0.000 0.240 184 T C 1.013 175.563 174.700 -0.251 0.000 0.983 184 T CA -0.367 61.627 62.100 -0.176 0.000 1.151 184 T CB 0.517 69.288 68.868 -0.161 0.000 0.974 184 T HN -0.092 nan 8.240 nan 0.000 0.442 185 M N 2.624 121.943 119.600 -0.469 0.000 2.231 185 M HA 0.085 4.565 4.480 -0.000 0.000 0.299 185 M C -0.012 176.113 176.300 -0.292 0.000 1.076 185 M CA 0.510 55.485 55.300 -0.542 0.000 1.152 185 M CB -0.378 31.439 32.600 -1.305 0.000 1.414 185 M HN 0.134 nan 8.290 nan 0.000 0.439 186 D N -0.013 120.265 120.400 -0.204 0.000 2.424 186 D HA 0.185 4.825 4.640 -0.000 0.000 0.220 186 D C -0.021 176.233 176.300 -0.077 0.000 1.150 186 D CA -0.013 53.918 54.000 -0.115 0.000 0.831 186 D CB 0.158 40.905 40.800 -0.089 0.000 0.981 186 D HN 0.666 nan 8.370 nan 0.000 0.500 187 C N -1.157 118.114 119.300 -0.048 0.000 2.971 187 C HA 0.603 5.063 4.460 -0.000 0.000 0.310 187 C C -0.169 174.852 174.990 0.052 0.000 1.285 187 C CA -1.426 57.588 59.018 -0.007 0.000 1.593 187 C CB 1.706 29.476 27.740 0.049 0.000 2.076 187 C HN -0.085 nan 8.230 nan 0.000 0.472 188 K N 0.999 121.365 120.400 -0.058 0.000 2.295 188 K HA 0.522 4.842 4.320 -0.000 0.000 0.270 188 K C -0.441 176.233 176.600 0.124 0.000 1.011 188 K CA -0.132 56.147 56.287 -0.012 0.000 0.953 188 K CB 1.204 33.561 32.500 -0.238 0.000 0.956 188 K HN 0.609 nan 8.250 nan 0.000 0.477 189 V N 2.795 122.777 119.914 0.114 0.000 2.769 189 V HA 0.487 4.607 4.120 -0.000 0.000 0.312 189 V C -1.312 174.807 176.094 0.041 0.000 1.061 189 V CA -0.704 61.558 62.300 -0.064 0.000 0.931 189 V CB 2.059 33.692 31.823 -0.317 0.000 1.010 189 V HN 0.439 nan 8.190 nan 0.000 0.433 190 V N 5.221 125.163 119.914 0.047 0.000 2.525 190 V HA 0.791 4.911 4.120 -0.000 0.000 0.299 190 V C 0.353 176.524 176.094 0.129 0.000 1.034 190 V CA -0.000 62.370 62.300 0.117 0.000 0.863 190 V CB 1.530 33.449 31.823 0.159 0.000 0.999 190 V HN 1.087 nan 8.190 nan 0.000 0.423 191 G N 4.709 113.581 108.800 0.119 0.000 2.530 191 G HA2 0.808 4.768 3.960 -0.000 0.000 0.316 191 G HA3 0.808 4.768 3.960 -0.000 0.000 0.316 191 G C -1.149 173.774 174.900 0.038 0.000 1.298 191 G CA -0.491 44.677 45.100 0.113 0.000 0.948 191 G HN 0.590 nan 8.290 nan 0.000 0.486 192 I N 1.244 121.792 120.570 -0.036 0.000 2.466 192 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 192 I C -0.159 175.891 176.117 -0.111 0.000 1.026 192 I CA -0.739 60.517 61.300 -0.074 0.000 1.078 192 I CB 2.426 40.342 38.000 -0.141 0.000 1.249 192 I HN 0.439 nan 8.210 nan 0.000 0.429 193 S N 7.482 123.127 115.700 -0.091 0.000 2.448 193 S HA 0.593 5.063 4.470 -0.000 0.000 0.320 193 S C -0.038 174.495 174.600 -0.111 0.000 1.071 193 S CA -0.699 57.436 58.200 -0.109 0.000 1.113 193 S CB 0.477 63.626 63.200 -0.085 0.000 0.972 193 S HN 0.466 nan 8.310 nan 0.000 0.465 194 M N 3.285 122.794 119.600 -0.151 0.000 2.036 194 M HA 0.304 4.784 4.480 -0.000 0.000 0.276 194 M C 0.849 177.096 176.300 -0.088 0.000 1.262 194 M CA 0.174 55.392 55.300 -0.137 0.000 1.097 194 M CB 0.260 32.740 32.600 -0.199 0.000 1.386 194 M HN 1.039 nan 8.290 nan 0.000 0.482 195 S N -0.777 114.887 115.700 -0.059 0.000 3.914 195 S HA -0.183 4.287 4.470 -0.000 0.000 0.674 195 S C 0.245 174.833 174.600 -0.020 0.000 1.528 195 S CA 0.620 58.802 58.200 -0.030 0.000 1.636 195 S CB -0.441 62.741 63.200 -0.030 0.000 0.356 195 S HN 0.964 nan 8.310 nan 0.000 1.280 196 K N 0.170 120.566 120.400 -0.006 0.000 2.211 196 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 196 K C 2.149 178.747 176.600 -0.003 0.000 1.050 196 K CA 1.277 57.564 56.287 -0.000 0.000 0.945 196 K CB -0.329 32.175 32.500 0.007 0.000 0.732 196 K HN 0.566 nan 8.250 nan 0.000 0.451 197 L N 0.121 121.339 121.223 -0.008 0.000 2.127 197 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 197 L C 1.732 178.590 176.870 -0.020 0.000 1.089 197 L CA 1.806 56.639 54.840 -0.010 0.000 0.757 197 L CB -0.375 41.677 42.059 -0.012 0.000 0.899 197 L HN 0.384 nan 8.230 nan 0.000 0.434 198 G N -1.268 107.514 108.800 -0.031 0.000 3.189 198 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.225 198 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.225 198 G C 1.230 176.116 174.900 -0.024 0.000 1.159 198 G CA -0.166 44.911 45.100 -0.038 0.000 0.763 198 G HN 0.255 nan 8.290 nan 0.000 0.549 199 L N 0.960 122.178 121.223 -0.010 0.000 2.081 199 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 199 L C 2.319 179.193 176.870 0.007 0.000 1.080 199 L CA 1.378 56.220 54.840 0.004 0.000 0.754 199 L CB -0.195 41.873 42.059 0.014 0.000 0.893 199 L HN 0.225 nan 8.230 nan 0.000 0.433 200 I N -0.569 120.003 120.570 0.003 0.000 2.335 200 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 200 I C 2.490 178.600 176.117 -0.011 0.000 1.129 200 I CA 1.848 63.145 61.300 -0.005 0.000 1.402 200 I CB -0.695 37.307 38.000 0.003 0.000 1.069 200 I HN 0.656 nan 8.210 nan 0.000 0.424 201 S N 0.798 116.495 115.700 -0.004 0.000 2.419 201 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 201 S C 2.032 176.648 174.600 0.027 0.000 1.016 201 S CA 0.724 58.932 58.200 0.013 0.000 0.974 201 S CB -0.392 62.803 63.200 -0.010 0.000 0.786 201 S HN 0.532 nan 8.310 nan 0.000 0.492 202 R N 0.998 121.510 120.500 0.020 0.000 2.080 202 R HA 0.035 4.375 4.340 -0.000 0.000 0.222 202 R C 2.857 179.176 176.300 0.032 0.000 1.107 202 R CA 1.605 57.730 56.100 0.041 0.000 0.980 202 R CB -0.908 29.419 30.300 0.045 0.000 0.879 202 R HN 0.739 nan 8.270 nan 0.000 0.439 203 T N -1.206 113.355 114.554 0.012 0.000 2.857 203 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 203 T C 1.663 176.287 174.700 -0.127 0.000 1.048 203 T CA 0.981 63.092 62.100 0.017 0.000 1.139 203 T CB 0.068 68.980 68.868 0.073 0.000 0.874 203 T HN 0.184 nan 8.240 nan 0.000 0.455 204 A N 0.540 123.200 122.820 -0.266 0.000 2.610 204 A HA 0.464 4.784 4.320 -0.000 0.000 0.286 204 A C 1.910 179.415 177.584 -0.132 0.000 1.306 204 A CA 0.027 51.787 52.037 -0.462 0.000 0.942 204 A CB -0.285 18.354 19.000 -0.601 0.000 1.112 204 A HN 0.398 nan 8.150 nan 0.000 0.527 205 Q N 0.625 120.410 119.800 -0.024 0.000 2.045 205 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 205 Q C 1.864 177.882 176.000 0.030 0.000 0.991 205 Q CA 2.733 58.568 55.803 0.053 0.000 0.851 205 Q CB -0.797 27.981 28.738 0.066 0.000 0.911 205 Q HN 0.509 nan 8.270 nan 0.000 0.418 206 G N -0.761 108.035 108.800 -0.007 0.000 2.470 206 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 206 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 206 G C 1.395 176.209 174.900 -0.144 0.000 1.121 206 G CA 0.833 45.905 45.100 -0.046 0.000 0.766 206 G HN 0.307 nan 8.290 nan 0.000 0.553 207 V N 0.068 119.829 119.914 -0.255 0.000 2.407 207 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 207 V C 1.752 177.437 176.094 -0.680 0.000 1.055 207 V CA 1.169 63.155 62.300 -0.523 0.000 1.049 207 V CB -0.484 30.843 31.823 -0.826 0.000 0.662 207 V HN 0.341 nan 8.190 nan 0.000 0.455 208 F N 0.171 120.097 119.950 -0.039 0.000 2.668 208 F HA 0.542 5.069 4.527 -0.000 0.000 0.297 208 F C 1.604 177.398 175.800 -0.010 0.000 1.124 208 F CA 0.361 58.349 58.000 -0.021 0.000 1.353 208 F CB 0.086 39.074 39.000 -0.020 0.000 0.992 208 F HN 0.200 nan 8.300 nan 0.000 0.524 209 G N -0.261 108.572 108.800 0.055 0.000 2.175 209 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 209 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 209 G C 0.798 175.736 174.900 0.063 0.000 0.982 209 G CA -0.311 44.819 45.100 0.050 0.000 0.641 209 G HN 0.757 nan 8.290 nan 0.000 0.527 210 G N -0.374 108.473 108.800 0.079 0.000 2.491 210 G HA2 0.603 4.563 3.960 -0.000 0.000 0.242 210 G HA3 0.603 4.563 3.960 -0.000 0.000 0.242 210 G C 0.973 175.931 174.900 0.096 0.000 1.266 210 G CA 0.747 45.901 45.100 0.089 0.000 0.844 210 G HN 1.381 nan 8.290 nan 0.000 0.571 211 A N 1.046 123.949 122.820 0.139 0.000 2.229 211 A HA 0.560 4.880 4.320 -0.000 0.000 0.211 211 A C 0.262 177.929 177.584 0.138 0.000 1.193 211 A CA 0.473 52.617 52.037 0.177 0.000 0.879 211 A CB 0.290 19.474 19.000 0.307 0.000 0.911 211 A HN 0.457 nan 8.150 nan 0.000 0.492 212 L N -0.934 120.340 121.223 0.085 0.000 2.422 212 L HA 0.639 4.979 4.340 -0.000 0.000 0.264 212 L C -0.472 176.414 176.870 0.026 0.000 0.984 212 L CA 0.086 54.908 54.840 -0.031 0.000 0.819 212 L CB 2.070 44.028 42.059 -0.168 0.000 1.330 212 L HN 0.011 nan 8.230 nan 0.000 0.410 213 T N 2.152 116.682 114.554 -0.041 0.000 2.921 213 T HA 0.626 4.976 4.350 -0.000 0.000 0.297 213 T C -1.407 173.290 174.700 -0.006 0.000 1.013 213 T CA -0.278 61.864 62.100 0.071 0.000 0.990 213 T CB 0.402 69.307 68.868 0.062 0.000 1.023 213 T HN 0.211 nan 8.240 nan 0.000 0.447 214 Y N 2.216 122.505 120.300 -0.019 0.000 2.320 214 Y HA 0.673 5.223 4.550 -0.000 0.000 0.334 214 Y C 0.960 176.846 175.900 -0.024 0.000 1.055 214 Y CA -0.335 57.749 58.100 -0.027 0.000 1.143 214 Y CB 1.810 40.254 38.460 -0.026 0.000 1.193 214 Y HN 0.846 nan 8.280 nan 0.000 0.477 215 G N 0.429 109.282 108.800 0.088 0.000 3.015 215 G HA2 0.624 4.584 3.960 -0.000 0.000 0.281 215 G HA3 0.624 4.584 3.960 -0.000 0.000 0.281 215 G C -1.018 173.898 174.900 0.027 0.000 1.386 215 G CA -0.779 44.347 45.100 0.043 0.000 0.959 215 G HN 0.940 nan 8.290 nan 0.000 0.522 216 C N -1.893 117.411 119.300 0.007 0.000 2.967 216 C HA 0.749 5.209 4.460 -0.000 0.000 0.372 216 C C 1.201 176.177 174.990 -0.023 0.000 1.455 216 C CA -0.714 58.303 59.018 -0.002 0.000 1.638 216 C CB 0.903 28.647 27.740 0.007 0.000 2.096 216 C HN 0.574 nan 8.230 nan 0.000 0.466 217 I N 0.536 121.093 120.570 -0.021 0.000 3.860 217 I HA 0.429 4.599 4.170 -0.000 0.000 0.319 217 I C 1.440 177.548 176.117 -0.016 0.000 1.279 217 I CA 1.587 62.871 61.300 -0.028 0.000 1.220 217 I CB 0.047 38.034 38.000 -0.021 0.000 1.027 217 I HN 1.160 nan 8.210 nan 0.000 0.428 218 G N -0.132 108.664 108.800 -0.007 0.000 3.859 218 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.198 218 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.198 218 G C -0.177 174.727 174.900 0.006 0.000 0.972 218 G CA -0.118 44.982 45.100 0.000 0.000 0.882 218 G HN 0.237 nan 8.290 nan 0.000 0.364 219 E N 2.908 123.113 120.200 0.009 0.000 2.113 219 E HA 0.607 4.957 4.350 -0.000 0.000 0.273 219 E C -2.311 174.297 176.600 0.013 0.000 0.924 219 E CA -2.409 53.998 56.400 0.012 0.000 0.764 219 E CB 1.725 31.433 29.700 0.014 0.000 1.104 219 E HN 0.285 nan 8.360 nan 0.000 0.406 220 P HA 0.138 nan 4.420 nan 0.000 0.278 220 P C -0.694 176.617 177.300 0.018 0.000 1.238 220 P CA -0.189 62.920 63.100 0.015 0.000 0.794 220 P CB 0.922 32.631 31.700 0.015 0.000 0.955 221 Q N 0.754 120.566 119.800 0.020 0.000 2.204 221 Q HA 0.587 4.927 4.340 -0.000 0.000 0.209 221 Q C 0.257 176.271 176.000 0.024 0.000 0.861 221 Q CA -0.428 55.388 55.803 0.023 0.000 0.971 221 Q CB 0.490 29.240 28.738 0.021 0.000 1.095 221 Q HN 0.605 nan 8.270 nan 0.000 0.486 222 A N 0.826 123.660 122.820 0.023 0.000 2.437 222 A HA 0.441 4.761 4.320 -0.000 0.000 0.296 222 A C -3.085 174.511 177.584 0.019 0.000 0.974 222 A CA -1.217 50.835 52.037 0.025 0.000 0.592 222 A CB -0.027 18.995 19.000 0.038 0.000 1.405 222 A HN -0.007 nan 8.150 nan 0.000 0.478 223 P HA 0.521 nan 4.420 nan 0.000 0.279 223 P C 0.887 178.191 177.300 0.006 0.000 1.239 223 P CA 1.594 64.701 63.100 0.012 0.000 0.789 223 P CB 1.187 32.895 31.700 0.012 0.000 0.933 224 G N 0.967 109.771 108.800 0.006 0.000 2.218 224 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 224 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 224 G C 0.002 174.907 174.900 0.007 0.000 0.994 224 G CA -0.468 44.633 45.100 0.001 0.000 0.637 224 G HN 0.558 nan 8.290 nan 0.000 0.505 225 Q N 0.069 119.876 119.800 0.012 0.000 2.293 225 Q HA 0.665 5.005 4.340 -0.000 0.000 0.251 225 Q C -0.551 175.460 176.000 0.019 0.000 0.930 225 Q CA -0.116 55.698 55.803 0.019 0.000 0.893 225 Q CB 2.314 31.063 28.738 0.019 0.000 1.215 225 Q HN 0.536 nan 8.270 nan 0.000 0.425 226 I N 0.292 120.876 120.570 0.023 0.000 2.730 226 I HA 0.184 4.354 4.170 -0.000 0.000 0.298 226 I C -1.073 175.050 176.117 0.009 0.000 1.089 226 I CA -0.663 60.648 61.300 0.018 0.000 1.041 226 I CB 2.161 40.176 38.000 0.025 0.000 1.235 226 I HN 0.554 nan 8.210 nan 0.000 0.423 227 D N 4.154 124.554 120.400 -0.001 0.000 2.455 227 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 227 D C 1.391 177.677 176.300 -0.023 0.000 1.138 227 D CA 0.507 54.496 54.000 -0.017 0.000 0.877 227 D CB 1.167 41.952 40.800 -0.026 0.000 1.187 227 D HN 0.466 nan 8.370 nan 0.000 0.451 228 V N 1.321 121.213 119.914 -0.037 0.000 2.546 228 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 228 V C 1.836 177.902 176.094 -0.047 0.000 1.076 228 V CA 2.043 64.317 62.300 -0.044 0.000 1.087 228 V CB -1.183 30.599 31.823 -0.069 0.000 0.674 228 V HN 0.632 nan 8.190 nan 0.000 0.470 229 T N 0.390 114.906 114.554 -0.062 0.000 2.812 229 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 229 T C 1.621 176.300 174.700 -0.036 0.000 1.042 229 T CA 1.735 63.796 62.100 -0.066 0.000 1.140 229 T CB -0.380 68.424 68.868 -0.107 0.000 0.870 229 T HN 0.626 nan 8.240 nan 0.000 0.445 230 D N 0.909 121.295 120.400 -0.024 0.000 2.194 230 D HA 0.020 4.660 4.640 -0.000 0.000 0.204 230 D C 2.036 178.344 176.300 0.013 0.000 0.964 230 D CA 0.384 54.382 54.000 -0.003 0.000 0.846 230 D CB -0.295 40.506 40.800 0.002 0.000 0.962 230 D HN 0.195 nan 8.370 nan 0.000 0.490 231 L N 1.514 122.743 121.223 0.011 0.000 2.046 231 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 231 L C 2.094 178.982 176.870 0.031 0.000 1.077 231 L CA 1.795 56.652 54.840 0.027 0.000 0.747 231 L CB -0.476 41.594 42.059 0.018 0.000 0.896 231 L HN -0.204 nan 8.230 nan 0.000 0.432 232 K N 0.042 120.446 120.400 0.007 0.000 2.097 232 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 232 K C 1.973 178.580 176.600 0.012 0.000 1.049 232 K CA 1.617 57.905 56.287 0.002 0.000 0.933 232 K CB -0.561 31.927 32.500 -0.020 0.000 0.717 232 K HN 0.391 nan 8.250 nan 0.000 0.442 233 A N 0.429 123.254 122.820 0.009 0.000 1.933 233 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 233 A C 2.041 179.640 177.584 0.026 0.000 1.175 233 A CA 1.446 53.488 52.037 0.008 0.000 0.628 233 A CB -0.493 18.508 19.000 0.002 0.000 0.814 233 A HN 0.382 nan 8.150 nan 0.000 0.444 234 Q N -0.393 119.444 119.800 0.061 0.000 2.049 234 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 234 Q C 2.343 178.469 176.000 0.209 0.000 0.971 234 Q CA 1.436 57.314 55.803 0.125 0.000 0.833 234 Q CB -0.982 27.854 28.738 0.163 0.000 0.896 234 Q HN 0.442 nan 8.270 nan 0.000 0.434 235 V N 1.213 121.236 119.914 0.181 0.000 2.392 235 V HA -0.252 3.867 4.120 -0.000 0.000 0.249 235 V C 2.131 178.346 176.094 0.203 0.000 1.059 235 V CA 2.172 64.604 62.300 0.220 0.000 1.051 235 V CB -0.945 30.958 31.823 0.133 0.000 0.658 235 V HN 0.388 nan 8.190 nan 0.000 0.455 236 T N 0.257 114.866 114.554 0.092 0.000 2.929 236 T HA -0.081 4.269 4.350 -0.000 0.000 0.271 236 T C 1.714 176.417 174.700 0.006 0.000 1.085 236 T CA 1.135 63.259 62.100 0.040 0.000 1.125 236 T CB -0.232 68.632 68.868 -0.007 0.000 0.874 236 T HN 0.363 nan 8.240 nan 0.000 0.494 237 L N -1.132 120.051 121.223 -0.068 0.000 2.240 237 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 237 L C 0.679 177.327 176.870 -0.370 0.000 1.106 237 L CA 0.646 55.321 54.840 -0.275 0.000 0.793 237 L CB -0.250 41.519 42.059 -0.484 0.000 0.927 237 L HN 0.276 nan 8.230 nan 0.000 0.446 238 Y N 0.000 120.315 120.300 0.024 0.000 2.660 238 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 238 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 238 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758